[2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H108NO8P — CID 164507293

About [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507293) has the molecular formula C62H108NO8P and a molecular weight of 1026.52 g/mol. Its IUPAC name is [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507293
• Molecular Formula: C62H108NO8P
• Molecular Weight: 1026.52 g/mol
• Exact Mass: 1025.78
• IUPAC Name: [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C62H108NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27-28,30-31,40,60H,6-7,9,11-13,18-19,23,26,29,32-39,41-59H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,40-21-
• InChIKey: ZTRARTXXWKFVSV-CTZNHEFYSA-N
• XLogP: 17.40
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.52
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507293) is [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZTRARTXXWKFVSV-CTZNHEFYSA-N. The full InChI is InChI=1S/C62H108NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27-28,30-31,40,60H,6-7,9,11-13,18-19,23,26,29,32-39,41-59H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,40-21-.

What are the key properties of [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1026.52 g/mol, XLogP of 17.40, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).